ACCESSION: MSBNK-Eawag-EA274251
RECORD_TITLE: Thiopental; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2742

CH$NAME: Thiopental
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₈N₂O₂S
CH$EXACT_MASS: 242.1089
CH$SMILES: C1([C@@](C(N=C(N1)S)=O)([C@@H](CCC)C)CC)=O
CH$IUPAC: InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
CH$LINK: CAS 76-75-5
CH$LINK: KEGG C07521
CH$LINK: PUBCHEM CID:3000715
CH$LINK: INCHIKEY IUJDSEJGGMCXSG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2272258
CH$LINK: COMPTOX DTXSID1023653

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 241.1013
MS$FOCUSED_ION: PRECURSOR_M/Z 241.1016
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0udi-0900000000-2256e1984e122af286e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  100.9816 C2HN2OS- 1 100.9815 0.72
  138.1289 C9H16N- 1 138.1288 0.63
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  100.9816 38374.2 999
  138.1289 16961.6 441
//